4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-propyl-2-(trifluoromethyl)pyrimidine

C16H21F3N2O3 — CID 71263726

IUPAC4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-propyl-2-(trifluoromethyl)pyrimidine
SMILESCCCc1cc(OC2CCC3(CC2)OCCO3)nc(C(F)(F)F)n1
InChIInChI=1S/C16H21F3N2O3/c1-2-3-11-10-13(21-14(20-11)16(17,18)19)24-12-4-6-15(7-5-12)22-8-9-23-15/h10,12H,2-9H2,1H3
InChIKeyIYKJNKAYARQZKT-UHFFFAOYSA-N
MW346.35 g/mol
LogP3.51
Rot. Bonds4

About 4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-propyl-2-(trifluoromethyl)pyrimidine

4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-propyl-2-(trifluoromethyl)pyrimidine (PubChem CID 71263726) has the molecular formula C16H21F3N2O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is 4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-propyl-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-propyl-2-(trifluoromethyl)pyrimidine
PubChem CID71263726
Molecular FormulaC16H21F3N2O3
Molecular Weight346.35 g/mol
Exact Mass346.15
IUPAC Name4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-propyl-2-(trifluoromethyl)pyrimidine
SMILESCCCc1cc(OC2CCC3(CC2)OCCO3)nc(C(F)(F)F)n1
InChIInChI=1S/C16H21F3N2O3/c1-2-3-11-10-13(21-14(20-11)16(17,18)19)24-12-4-6-15(7-5-12)22-8-9-23-15/h10,12H,2-9H2,1H3
InChIKeyIYKJNKAYARQZKT-UHFFFAOYSA-N
XLogP3.51
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2-[6-(1,4-dioxaspiro[4.5]dec-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]-2-methylpropanoate
CID 71257262
(2R)-2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propan-1-ol
CID 71257298
2-[6-(1,4-Dioxaspiro[4.5]dec-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]ethanol
CID 71257309
2-[6-(1,4-Dioxaspiro[4.5]dec-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]-2-methylpropan-1-ol
CID 71257347
[1-[6-(1,4-Dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]cyclopropyl]methanol
CID 71257406
(1S)-1-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]ethanol
CID 71257465
2-[6-(1,4-Dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propanoic acid
CID 71257497
2-[6-(1,4-Dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]acetic acid
CID 71257499
(1R)-1-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]ethanol
CID 71257505
2-[6-(1,4-Dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propane-1,2-diol
CID 71257537
(2S)-2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propane-1,2-diol
CID 71257563
(2R)-2-[6-(1,4-dioxaspiro[4.5]decan-8-yloxy)-2-(trifluoromethyl)pyrimidin-4-yl]propane-1,2-diol
CID 71257608

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-propyl-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-propyl-2-(trifluoromethyl)pyrimidine (CID 71263726) is 4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-propyl-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-propyl-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-propyl-2-(trifluoromethyl)pyrimidine is CCCc1cc(OC2CCC3(CC2)OCCO3)nc(C(F)(F)F)n1.
What is the InChIKey of 4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-propyl-2-(trifluoromethyl)pyrimidine?
The InChIKey is IYKJNKAYARQZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O3/c1-2-3-11-10-13(21-14(20-11)16(17,18)19)24-12-4-6-15(7-5-12)22-8-9-23-15/h10,12H,2-9H2,1H3.
What are the key properties of 4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-propyl-2-(trifluoromethyl)pyrimidine?
4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-propyl-2-(trifluoromethyl)pyrimidine has a molecular weight of 346.35 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-6-propyl-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 71263726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).